1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C11H15BrN2O2S — CID 95310612

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NCc1sccc1Br)NC[C@@H]1CCCO1
InChIInChI=1S/C11H15BrN2O2S/c12-9-3-5-17-10(9)7-14-11(15)13-6-8-2-1-4-16-8/h3,5,8H,1-2,4,6-7H2,(H2,13,14,15)/t8-/m0/s1
InChIKeyLBHLHUOVSGMBQW-QMMMGPOBSA-N
MW319.22 g/mol
LogP2.49
Rot. Bonds4

About 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95310612) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95310612
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NCc1sccc1Br)NC[C@@H]1CCCO1
InChIInChI=1S/C11H15BrN2O2S/c12-9-3-5-17-10(9)7-14-11(15)13-6-8-2-1-4-16-8/h3,5,8H,1-2,4,6-7H2,(H2,13,14,15)/t8-/m0/s1
InChIKeyLBHLHUOVSGMBQW-QMMMGPOBSA-N
XLogP2.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-(oxolan-2-ylmethyl)-3-[(1-thiophen-2-ylcyclopropyl)methyl]urea
CID 91812758
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95158953
1-[[(2R)-oxolan-2-yl]methyl]-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 95135685
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 108902262
2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379785
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
1-[(2-bromo-4-fluorophenyl)methoxy]-3-(oxolan-2-ylmethyl)urea
CID 119034430
4,5-dibromo-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 25402358
1-N'-(2-bromophenyl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973362
1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
[1-(3-bromothiophen-2-yl)-3-(oxan-2-yl)propan-2-yl]hydrazine
CID 105267511
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 97158340

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 95310612) is 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is O=C(NCc1sccc1Br)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is LBHLHUOVSGMBQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-9-3-5-17-10(9)7-14-11(15)13-6-8-2-1-4-16-8/h3,5,8H,1-2,4,6-7H2,(H2,13,14,15)/t8-/m0/s1.
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 319.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95310612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).